ECE 595, Section 10 Numerical Simulations Lecture 10: Solving Quantum Wavefunctions

Prof. Peter Bermel January 30, 2013

Outline
Recap from Monday Schrodingers equation Infinite & Finite Quantum Wells Kronig-Penney model Numerical solutions:
Real space Fourier space

1/30/2013

ECE 595, Prof. Bermel

Recap from Monday

Application Examples
Electrostatic potential (Poissons equation)
1D array of charge 2D grid of charge

Arrays of interacting spins

1D interaction along a chain 2D nearest-neighbor coupling Electrostatic potential in 2D (7x7 grid)

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ECE 595, Prof. Bermel

 Wavefunction describes extent of particle Also eigenfunction of Schrodingers equation: = Hamiltonian consists of kinetic and potential terms: = + Probability of finding at x given by ()
1/30/2013 ECE 595, Prof. Bermel

Schrodingers Equation

Classically, =

2 ; 2

if = , =

2 2 2 2

Free Particle
A free particle has zero potential everywhere Schrodingers equation becomes: 2 2 = 2 Eigenfunction can be obtained analytically: = Energy eigenvalue thus given by: 2 2 = 2
1/30/2013 ECE 595, Prof. Bermel

Infinite Quantum Well

Example: proton in iron nucleus 0, < /2 Potential = , || /2 Boundary condition: By BCs, =
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Eigenfunctions are standing waves: = +

;

/2 = 0

ECE 595, Prof. Bermel

2 2 2 22

Finite Quantum Well

Example: -particle in U-235 nucleus 0, < /2 Potential = , || /2 Boundary conditions: Eigenfunctions inside box like before; outside region decays exponentially
1/30/2013 ECE 595, Prof. Bermel

( + )/2 = ( )/2 ( + )/2 = ( )/2

/2

/2

Kronig-Penney Potential
Example: 1D atomic crystal Potential 0, 0 < < /2 = , /2 < < And, + = () Boundary conditions: Will each electron be stuck in its own little well?
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V(x) U

I II I II
-a -a/2 0 a/2 a

+ = ?

Bloch Theorem
When I started to think about it, I felt that the main problem was to explain how the electrons could sneak by all the ions in a metal . By straight Fourier analysis, I found to my delight that the wave differed from the plane wave of free electron only by a periodic modulation. --Felix Bloch, Physics Today (1976)
1/30/2013 ECE 595, Prof. Bermel

Bloch Theorem
Asserts that solution in periodic potential is always a product of two terms: Mathematically, we can write: = () where + = ()
1/30/2013 ECE 595, Prof. Bermel

a periodic function (with the same period) a plane wave

Bloch Theorem: Numerical Solution

Use Blochs theorem to solve the eigenproblem numerically 2 2 + () () = () () 2 What basis to use for periodic function?

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ECE 595, Prof. Bermel

Bloch Theorem: Real-Space Basis

Real space is most obvious, with uniform grid Pull out plane wave from eigenvector to reduce complexity: 2 2 2 2 + () () = () 2 2 Immediate problem: not positive definite

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ECE 595, Prof. Bermel

Bloch Theorem: Real-Space Basis

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ECE 595, Prof. Bermel

Bloch Theorem: Fourier Space Basis

If we write periodic function as Fourier series: We obtain the nice recursion relation: 2 + 2 = 2
1/30/2013 ECE 595, Prof. Bermel

Bloch Theorem: Fourier Space Basis

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ECE 595, Prof. Bermel

Physical Observation

From C. Kittel, Introduction to Solid State Physics

1/30/2013 ECE 595, Prof. Bermel

Next Class
Is on Friday, Feb. 1 Will discuss numerical tools for Fast Fourier Transforms Recommended reading: Numerical Recipes, Chapter 12

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ECE 595, Prof. Bermel